[Wien] lapw1 error energy limits
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Nov 22 17:44:25 CET 2013
I'm afraid, I cannot help directly.
All your description looks all right and bcc V is a very simple case.
Just for checking, please send your v6.struct file and your v6.in1 file to my
private email.
Am 22.11.2013 15:12, schrieb jhirsch at ucsd.edu:
> Thank you very much for the information Peter. Yes, I had ran it more than once, at one point I think I may have marked the option in1new in SCF cycle as was suggested to me by Jorge.
>
> Just to be on the safe side and less confusion I am running it again from scratch as a new case, v6, I hope you can tell me what’s wrong here:
>
> Number of atoms: 1. generate template.
> Lattice type B, a=b=c=3.03, atom V, set automatically RMT gives RMT=2.46, Z=23.0. Didn’t reduce RMT. Saved structure, cleaned up.
> Initialize calc: xnn 2, view outputnn looks good, nn distance 4.959 is right. Do I need to “Save” this and other files here or clicking on intlapw will save it automatically? I save it just in case.
> No warnings, so “struct-file generated by group I click NO
> instgen I choose “no spin polarization”
> x lstart, PBE-GGA, energy to separate core and valence states, -6.0 Ry
> outputs tells me # of its 350, precision of energies 5x10^-1, wave function 1x10^-6, potential 1x10^-6, INTEGRATION WITH 971 POINTS STARTING AT 0.0011/23 AND INCREMENT 0.0139.
> In xgen, I enter 1000 k-points. Shift k-mesh (if applicable): yes
> tells me 44 k-points generated, ndiv=10,10,10
> In view v6.outputd it tells me gmin=5.69, gmax=12
> Perform spin-polarized calc.? No.
> I click on “continue with run SCF”. In the given options I don’t mark any of the boxes. Convergence criteria is marked Energy 0.0001 Ry, I leave it like that. No Force nor Charge convergence criteria marked.
> Type of execution: background. I click on Start SCF cycle.
> View STDOUT gives STOP LAPW0 END STOP SELECT - Error > stop error.
> At this point I go to files in the left menu, error files, says that d.start error 0, lapw0.error 0, lapw1.error 175.
> I click lapw1.error, it says:
> Error in LAPW1
> 'SELECT' - no energy limits found for atom 1 L= 0
> 'SELECT' - E-bottom -200.00000 E-top -200.00000
> I go to “show all files” in left menu, and open v6.dayfile. It reads:
>
> Calculating v6 in /Users/jorge/programs/wien2k/DATA/v6
> on jorge-laptop.local with PID 16943
> using WIEN2k_13.1 (Release 17/6/2013) in /Users/jorge/programs/wien2k/wienroot/
>
>
> start (2013年 11月22日 金曜日 09時03分09秒 EST) with lapw0 (40/99 to go)
>
> cycle 1 (2013年 11月22日 金曜日 09時03分09秒 EST) (40/99 to go)
>
>> ; lapw0 (09:03:09) 0.707u 0.014s 0:00.73 97.2% 0+0k 0+7io 93pf+0w
>> ; lapw1 (09:03:10) 0.016u 0.003s 0:00.02 50.0% 0+0k 0+0io 48pf+0w
>
>> ; stop error
> -------------------------------------------------------------------------------
>
> Thank you for helping.
> Jorge
>
>
>
>
> On Nov 22, 2013, at 8:34 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
>
>> From the dayfile I can only see that what you sent is not what you said.
>>
>> In a "fresh" calculation, there must not be any numbers different from zero in the convergence checks:
>>> :ENERGY convergence: 0 0.0001 .0189190800000000
>>> :CHARGE convergence: 0 0.0000 .2590548
>> but it must be:
>> :ENERGY convergence: 0 0.00001 0
>> :CHARGE convergence: 0 0.0000 0
>>
>> So you had an old scf-file/density, ... from a previous scf-cycle, but we don't know what you changed,.....
>>
>> Please remember: once a calculation has been finished, ALWAYS save_lapw xxx it. This will also remove the *broyd* files and only then it is save to continue with some modified input, ....
>>
>> My suggestion:
>>
>> rm v5.scf *.broyd*
>>
>> x dstart (or in w2web: "single program / dstart")
>>
>> run_lapw
>>
>> If this does not work, something else is wrong in your input/struct files.
>>
>> On 11/22/2013 02:19 PM, jhirsch at ucsd.edu wrote:
>>> Dear Users,
>>>
>>> I am just beginning to use wien2k through the w2web interface. I am running on a MacBook Pro with operating system OX X version 10.9.
>>>
>>> The TiC example of Chpt. 3, seemed to work. But I am having trouble running simple 1-atom lattices.
>>>
>>> For example, when I run V and choose all the suggested inputs in initialize calc, I am getting the following error in lapw1 when I run SCF:
>>>
>>> file lapw1.error:
>>> Error in LAPW1
>>> 'SELECT' - no energy limits found for atom 1 L= 0
>>> 'SELECT' - E-bottom -200.00000 E-top -200.00000
>>>
>>> The day file content is given below.
>>>
>>> I would appreciate help. Thank you very much.
>>> Jorge Hirsch
>>>
>>> Dayfile:
>>>
>>> Calculating v5 in /Users/jorge/programs/wien2k/DATA/v5
>>> on jorge-laptop.local with PID 6458
>>> using WIEN2k_13.1 (Release 17/6/2013) in /Users/jorge/programs/wien2k/wienroot/
>>>
>>>
>>> start (2013年 11月21日 木曜日 15時22分18秒 EST) with lapw0 (40/99 to go)
>>>
>>> cycle 1 (2013年 11月21日 木曜日 15時22分18秒 EST) (40/99 to go)
>>>
>>>> ; lapw0 (15:22:18) 0.749u 0.010s 0:00.76 98.6% 0+0k 0+4io 0pf+0w
>>>> ; lapw1 (15:22:19) 0.478u 0.014s 0:00.49 97.9% 0+0k 0+2io 0pf+0w
>>>> ; lapw2 (15:22:19) 0.145u 0.021s 0:00.16 100.0% 0+0k 0+0io 0pf+0w
>>>> ; lcore (15:22:19) 0.004u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>>>> ; mixer (15:22:19) 0.011u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
>>> :ENERGY convergence: 0 0.0001 .0189190800000000
>>> :CHARGE convergence: 0 0.0000 .2590548
>>> ec cc and fc_conv 0 1 1
>>>
>>> cycle 2 (2013年 11月21日 木曜日 15時22分20秒 EST) (39/98 to go)
>>>
>>>> ; lapw0 (15:22:20) 0.724u 0.009s 0:00.73 98.6% 0+0k 0+0io 0pf+0w
>>>> ; lapw1 (15:22:20) 0.464u 0.013s 0:00.48 97.9% 0+0k 0+0io 0pf+0w
>>>> ; lapw2 (15:22:21) 0.150u 0.024s 0:00.17 100.0% 0+0k 0+0io 0pf+0w
>>>> ; lcore (15:22:21) 0.006u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>>>> ; mixer (15:22:21) 0.013u 0.003s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
>>> :ENERGY convergence: 0 0.0001 .0152553050000000
>>> :CHARGE convergence: 0 0.0000 .3349903
>>> ec cc and fc_conv 0 1 1
>>>
>>> cycle 3 (2013年 11月21日 木曜日 15時22分21秒 EST) (38/97 to go)
>>>
>>>> ; lapw0 (15:22:21) 0.678u 0.008s 0:00.68 98.5% 0+0k 0+0io 0pf+0w
>>>> ; lapw1 (15:22:22) 0.015u 0.001s 0:00.01 100.0% 0+0k 0+0io 0pf+0w
>>>
>>>> ; stop error
>>>
>>>
>>>
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>>>
>>
>> --
>>
>> P.Blaha
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
>> --------------------------------------------------------------------------
>> _______________________________________________
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>
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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